1,1-dihydroxypropyl(trimethyl)azanium chloride

C6H16ClNO2 — CID 87060130

IUPAC1,1-dihydroxypropyl(trimethyl)azanium chloride
SMILESCCC(O)(O)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C6H16NO2.ClH/c1-5-6(8,9)7(2,3)4;/h8-9H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyCKKREDOXDNVBOM-UHFFFAOYSA-M
MW169.65 g/mol
LogP-3.26
Rot. Bonds2

About 1,1-dihydroxypropyl(trimethyl)azanium chloride

1,1-dihydroxypropyl(trimethyl)azanium chloride (PubChem CID 87060130) has the molecular formula C6H16ClNO2 and a molecular weight of 169.65 g/mol. Its IUPAC name is 1,1-dihydroxypropyl(trimethyl)azanium chloride.

Molecular Properties

Compound Name1,1-dihydroxypropyl(trimethyl)azanium chloride
PubChem CID87060130
Molecular FormulaC6H16ClNO2
Molecular Weight169.65 g/mol
Exact Mass169.09
IUPAC Name1,1-dihydroxypropyl(trimethyl)azanium chloride
SMILESCCC(O)(O)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C6H16NO2.ClH/c1-5-6(8,9)7(2,3)4;/h8-9H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyCKKREDOXDNVBOM-UHFFFAOYSA-M
XLogP-3.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.65
LogP ≤ 5-3.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-hydroxy-1-(pentylamino)propyl]-trimethylazanium chloride
CID 175266084
1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
CID 142903075
4,4-diethylheptane-3,3-diol
CID 22392674
[1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride
CID 87578260
1,1-diiodopropan-1-ol
CID 54306694
2-hydroxypropan-2-yl(trimethyl)azanium hydroxide
CID 88654299
(3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium
CID 87773733
2,2-dihydroxybutanamide
CID 22465138
2-hydroxy-2-methylbutanimidamide
CID 23422942
hafnium;3-methylpentan-3-ol
CID 154175223
sodium;3-ethylpentan-3-ol;hydride
CID 174311267
sodium;hydride;bis(2-methylbutan-2-ol)
CID 174951100

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxypropyl(trimethyl)azanium chloride?
The IUPAC name of 1,1-dihydroxypropyl(trimethyl)azanium chloride (CID 87060130) is 1,1-dihydroxypropyl(trimethyl)azanium chloride.
What is the SMILES notation for 1,1-dihydroxypropyl(trimethyl)azanium chloride?
The canonical SMILES for 1,1-dihydroxypropyl(trimethyl)azanium chloride is CCC(O)(O)[N+](C)(C)C.[Cl-].
What is the InChIKey of 1,1-dihydroxypropyl(trimethyl)azanium chloride?
The InChIKey is CKKREDOXDNVBOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16NO2.ClH/c1-5-6(8,9)7(2,3)4;/h8-9H,5H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,1-dihydroxypropyl(trimethyl)azanium chloride?
1,1-dihydroxypropyl(trimethyl)azanium chloride has a molecular weight of 169.65 g/mol, XLogP of -3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxypropyl(trimethyl)azanium chloride is sourced from PubChem (CID 87060130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).